Research data for "Cluster Fragments in Amorphous Phosphorus and their Evolution under Pressure"

This dataset supports the paper: "Cluster Fragments in Amorphous Phosphorus and their Evolution under Pressure". The paper is online here: https://doi.org/10.1002/adma.202107515. The following .xyz and .zip files are provided: "LDA_structure_final.xyz": the atomic structure of the LDA model generated in this work. "slow_melt_quench.zip": the trajectory of the slow melt-quench process in (extended) XYZ format. "compress_decompress.zip": the trajectory of the ambient-pressure compression and the subsequent decompression processes in (extended) XYZ format. "Structure_factor.zip": atomic structures in (extended) XYZ format at different pressures (used to calculate the structure factors).